Abstract
Equilibrium geometries, heats of formation and dipole moments of free uracil (U), 1-methyl-uracil (1-MeU), 3-methyl-uracil (3-MeU), 5-methyl-uracil (5-MeU, thymine), 6-methyl-uracil (6-MeU), 1,3-dimethyl-uracil (1,3-diMeU) and 5,6-dimethyl-uracil (5,6-diMeU) have been determined by semiempirical MINDO/3 calculations using Pulay's force method. Monosubstitutions by the methyl group manifested themselves in mainly local changes in bond distances and angles, while effects of disubstitutions, in good approximation, proved to be additive. Additivity also holds for heats of formation and dipole moments.
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